Ahilan Kumaresan commited on
Commit ·
968ce44
1
Parent(s): 75d335c
Fix: Move qmsolve import inside functions to prevent HuggingFace timeout
Browse files- functions.py +702 -1
functions.py
CHANGED
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@@ -977,6 +977,702 @@ def check_finite_well_analytic(E, V0, lower_bound=-10, upper_bound=10, hbar=1.0,
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| 980 |
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| 981 |
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| 982 |
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|
@@ -1204,7 +1900,7 @@ def capture_potential(tune, A_MIN, A_MAX, mode='wait'):
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| 1204 |
return captured_V
|
| 1205 |
|
| 1206 |
# Create a notebook-friendly version of the function
|
| 1207 |
-
def
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| 1208 |
import time
|
| 1209 |
from IPython.display import display, Image, clear_output
|
| 1210 |
|
|
@@ -1380,3 +2076,8 @@ def show_QR(url):
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| 1380 |
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| 1381 |
# 5. Display the saved image using IPython.display
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return display(Image(filename=file_name))
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| 977 |
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| 978 |
|
| 979 |
|
| 980 |
+
##
|
| 981 |
+
# Verify
|
| 982 |
+
|
| 983 |
+
import sys
|
| 984 |
+
|
| 985 |
+
def run_comparison():
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| 986 |
+
"""
|
| 987 |
+
Cross-verification: Hand-wave solver vs QMSolve package.
|
| 988 |
+
|
| 989 |
+
Compares results for:
|
| 990 |
+
1. Double Well potential
|
| 991 |
+
2. Harmonic Oscillator (debug test)
|
| 992 |
+
|
| 993 |
+
Results saved to 'comparison_log.txt'
|
| 994 |
+
|
| 995 |
+
Requires
|
| 996 |
+
--------
|
| 997 |
+
QMSolve package: pip install qmsolve
|
| 998 |
+
|
| 999 |
+
Usage
|
| 1000 |
+
-----
|
| 1001 |
+
>>> from functions import run_comparison
|
| 1002 |
+
>>> run_comparison()
|
| 1003 |
+
"""
|
| 1004 |
+
# Import qmsolve only when this function is called
|
| 1005 |
+
try:
|
| 1006 |
+
from qmsolve import Hamiltonian, SingleParticle, init_visualization
|
| 1007 |
+
except ImportError:
|
| 1008 |
+
print("Error: qmsolve not found. Please install it via 'pip install qmsolve'")
|
| 1009 |
+
return
|
| 1010 |
+
|
| 1011 |
+
with open("comparison_log.txt", "w") as log_file:
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| 1012 |
+
sys.stdout = log_file
|
| 1013 |
+
print("========================================")
|
| 1014 |
+
print("CROSS-VERIFICATION: Hand-wave vs QMSOLVE")
|
| 1015 |
+
print("========================================")
|
| 1016 |
+
|
| 1017 |
+
# ---------------------------------------------------------
|
| 1018 |
+
# CASE: Double Well Potential
|
| 1019 |
+
# V(x) = depth * ( (x-center)**2 - separation )**2
|
| 1020 |
+
# ---------------------------------------------------------
|
| 1021 |
+
print("\n[TEST CASE] Double Well Potential")
|
| 1022 |
+
|
| 1023 |
+
# Parameters
|
| 1024 |
+
L = 10.0
|
| 1025 |
+
N = 512 # QMSolve default is often 512 or similar, let's match
|
| 1026 |
+
depth = 2.0
|
| 1027 |
+
separation = 1.0
|
| 1028 |
+
center = 0.0
|
| 1029 |
+
m_particle = 1.0
|
| 1030 |
+
|
| 1031 |
+
print(f"Parameters: L={L}, N={N}, depth={depth}, separation={separation}, m={m_particle}")
|
| 1032 |
+
|
| 1033 |
+
# ---------------------------------------------------------
|
| 1034 |
+
# 1. Run Hand-wave solver
|
| 1035 |
+
# ---------------------------------------------------------
|
| 1036 |
+
print("\n--- Running Hand-wave Solver ---")
|
| 1037 |
+
x_full, dx, x_internal = make_grid(L=L, N=N)
|
| 1038 |
+
|
| 1039 |
+
# Construct Potential using local V_double_well function
|
| 1040 |
+
V_internal = V_double_well(x_internal, depth=depth, separation=separation, center=center)
|
| 1041 |
+
|
| 1042 |
+
# Pad for solver
|
| 1043 |
+
V_full = np.zeros_like(x_full)
|
| 1044 |
+
V_full[1:-1] = V_internal
|
| 1045 |
+
V_full[0] = 1e10
|
| 1046 |
+
V_full[-1] = 1e10
|
| 1047 |
+
|
| 1048 |
+
T = kinetic_operator(N, dx, m=m_particle)
|
| 1049 |
+
E_handwave, psi_handwave = solve(T, V_full, dx)
|
| 1050 |
+
|
| 1051 |
+
print(f"Hand-wave Energies (first 5): {E_handwave[:5]}")
|
| 1052 |
+
|
| 1053 |
+
# ---------------------------------------------------------
|
| 1054 |
+
# 2. Run QMSolve
|
| 1055 |
+
# ---------------------------------------------------------
|
| 1056 |
+
print("\n--- Running QMSolve ---")
|
| 1057 |
+
|
| 1058 |
+
# Define potential function for QMSolve
|
| 1059 |
+
def double_well(particle):
|
| 1060 |
+
x = particle.x
|
| 1061 |
+
return depth * ( (x - center)**2 - separation )**2
|
| 1062 |
+
|
| 1063 |
+
# Setup QMSolve
|
| 1064 |
+
H = Hamiltonian(particles = SingleParticle(m = m_particle),
|
| 1065 |
+
potential = double_well,
|
| 1066 |
+
spatial_ndim = 1, N = N, extent = L)
|
| 1067 |
+
|
| 1068 |
+
# Diagonalize
|
| 1069 |
+
eigenstates = H.solve(max_states = 10)
|
| 1070 |
+
E_qm_eV = eigenstates.energies
|
| 1071 |
+
|
| 1072 |
+
# Convert QMSolve (eV) to Hartree
|
| 1073 |
+
# 1 Hartree = 27.211386 eV
|
| 1074 |
+
Hartree_to_eV = 27.211386
|
| 1075 |
+
E_qm = E_qm_eV / Hartree_to_eV
|
| 1076 |
+
|
| 1077 |
+
print(f"QMSolve Energies (eV): {E_qm_eV[:5]}")
|
| 1078 |
+
print(f"QMSolve Energies (Hartree): {E_qm[:5]}")
|
| 1079 |
+
|
| 1080 |
+
# ---------------------------------------------------------
|
| 1081 |
+
# 3. Compare
|
| 1082 |
+
# ---------------------------------------------------------
|
| 1083 |
+
print("\n--- Comparison Results ---")
|
| 1084 |
+
print("-" * 65)
|
| 1085 |
+
print(f"| n | Hand-wave E | QMSolve E | Diff | % Diff |")
|
| 1086 |
+
print("-" * 65)
|
| 1087 |
+
|
| 1088 |
+
for i in range(5):
|
| 1089 |
+
e1 = E_handwave[i]
|
| 1090 |
+
e2 = E_qm[i]
|
| 1091 |
+
diff = abs(e1 - e2)
|
| 1092 |
+
p_diff = (diff / e2) * 100 if e2 != 0 else 0.0
|
| 1093 |
+
|
| 1094 |
+
print(f"| {i:<1} | {e1:<12.6f} | {e2:<12.6f} | {diff:<12.2e} | {p_diff:<7.4f}% |")
|
| 1095 |
+
print("-" * 65)
|
| 1096 |
+
|
| 1097 |
+
# ---------------------------------------------------------
|
| 1098 |
+
# DEBUG CASE: Harmonic Oscillator
|
| 1099 |
+
# ---------------------------------------------------------
|
| 1100 |
+
print("\n[DEBUG CASE] Harmonic Oscillator (k=1)")
|
| 1101 |
+
k_debug = 1.0
|
| 1102 |
+
|
| 1103 |
+
# Hand-wave solver
|
| 1104 |
+
V_internal_HO = 0.5 * k_debug * x_internal**2
|
| 1105 |
+
V_full_HO = np.zeros_like(x_full)
|
| 1106 |
+
V_full_HO[1:-1] = V_internal_HO
|
| 1107 |
+
V_full_HO[0] = 1e10
|
| 1108 |
+
V_full_HO[-1] = 1e10
|
| 1109 |
+
|
| 1110 |
+
E_handwave_HO, _ = solve(T, V_full_HO, dx)
|
| 1111 |
+
print(f"Hand-wave HO Energies: {E_handwave_HO[:5]}")
|
| 1112 |
+
|
| 1113 |
+
# QMSolve
|
| 1114 |
+
def harmonic_potential(particle):
|
| 1115 |
+
return 0.5 * k_debug * particle.x**2
|
| 1116 |
+
|
| 1117 |
+
H_HO = Hamiltonian(particles = SingleParticle(m = m_particle),
|
| 1118 |
+
potential = harmonic_potential,
|
| 1119 |
+
spatial_ndim = 1, N = N, extent = L)
|
| 1120 |
+
eigenstates_HO = H_HO.solve(max_states = 10)
|
| 1121 |
+
E_qm_HO = eigenstates_HO.energies
|
| 1122 |
+
print(f"QMSolve HO Energies: {E_qm_HO[:5]}")
|
| 1123 |
+
|
| 1124 |
+
sys.stdout = sys.__stdout__
|
| 1125 |
+
print("\n✓ Comparison complete! Results saved to 'comparison_log.txt'")
|
| 1126 |
+
|
| 1127 |
+
|
| 1128 |
+
# ==========================================
|
| 1129 |
+
# NOTEBOOK-FRIENDLY VERIFICATION FUNCTIONS
|
| 1130 |
+
# ==========================================
|
| 1131 |
+
|
| 1132 |
+
def verify_qmsolve(E_your=None, psi_your=None, V_your=None, x_your=None,
|
| 1133 |
+
potential_type='double_well', potential_params=None):
|
| 1134 |
+
"""
|
| 1135 |
+
QMSolve comparison using YOUR notebook variables.
|
| 1136 |
+
|
| 1137 |
+
Compares your Hand-wave results against QMSolve using the same potential.
|
| 1138 |
+
|
| 1139 |
+
Parameters
|
| 1140 |
+
----------
|
| 1141 |
+
E_your : ndarray, optional
|
| 1142 |
+
Your computed energy eigenvalues
|
| 1143 |
+
If None, will compute using default double well
|
| 1144 |
+
psi_your : ndarray, optional
|
| 1145 |
+
Your computed wavefunctions
|
| 1146 |
+
V_your : ndarray, optional
|
| 1147 |
+
Your potential array (full, including boundaries)
|
| 1148 |
+
x_your : ndarray, optional
|
| 1149 |
+
Your spatial grid (full, including boundaries)
|
| 1150 |
+
potential_type : str, optional
|
| 1151 |
+
Type of potential: 'double_well', 'harmonic', 'custom'
|
| 1152 |
+
Default: 'double_well'
|
| 1153 |
+
potential_params : dict, optional
|
| 1154 |
+
Parameters for the potential, e.g.:
|
| 1155 |
+
{'depth': 2.0, 'separation': 1.0, 'center': 0.0} for double_well
|
| 1156 |
+
{'k': 1.0, 'center': 0.0} for harmonic
|
| 1157 |
+
|
| 1158 |
+
Usage in notebook
|
| 1159 |
+
-----------------
|
| 1160 |
+
# After you've computed E, psi, V, x in your notebook:
|
| 1161 |
+
>>> verify_qmsolve(E_your=E, psi_your=psi, V_your=V_full, x_your=x,
|
| 1162 |
+
... potential_type='double_well',
|
| 1163 |
+
... potential_params={'depth': 2.0, 'separation': 1.0, 'center': 0.0})
|
| 1164 |
+
|
| 1165 |
+
# Or use defaults:
|
| 1166 |
+
>>> verify_qmsolve()
|
| 1167 |
+
"""
|
| 1168 |
+
try:
|
| 1169 |
+
from qmsolve import Hamiltonian, SingleParticle
|
| 1170 |
+
except ImportError:
|
| 1171 |
+
print("❌ Error: qmsolve not found.")
|
| 1172 |
+
print("Install with: pip install qmsolve")
|
| 1173 |
+
return
|
| 1174 |
+
|
| 1175 |
+
print("="*70)
|
| 1176 |
+
print("CROSS-VERIFICATION: Your Results vs QMSolve")
|
| 1177 |
+
print("="*70)
|
| 1178 |
+
|
| 1179 |
+
# Use provided values or compute defaults
|
| 1180 |
+
if E_your is None or x_your is None:
|
| 1181 |
+
print("\n⚠️ No input provided. Using default Double Well test case.")
|
| 1182 |
+
|
| 1183 |
+
# Default parameters
|
| 1184 |
+
L = 10.0
|
| 1185 |
+
N = 512
|
| 1186 |
+
if potential_params is None:
|
| 1187 |
+
potential_params = {'depth': 2.0, 'separation': 1.0, 'center': 0.0}
|
| 1188 |
+
|
| 1189 |
+
print(f"\n[TEST] {potential_type.replace('_', ' ').title()}")
|
| 1190 |
+
print(f"Parameters: L={L}, N={N}, {potential_params}")
|
| 1191 |
+
|
| 1192 |
+
# Compute using Hand-wave
|
| 1193 |
+
x_your, dx, x_internal = make_grid(L=L, N=N)
|
| 1194 |
+
|
| 1195 |
+
if potential_type == 'double_well':
|
| 1196 |
+
V_internal = V_double_well(x_internal, **potential_params)
|
| 1197 |
+
elif potential_type == 'harmonic':
|
| 1198 |
+
V_internal = harmonic(x_internal, **potential_params)
|
| 1199 |
+
else:
|
| 1200 |
+
print("❌ Unknown potential type")
|
| 1201 |
+
return
|
| 1202 |
+
|
| 1203 |
+
V_your = np.zeros_like(x_your)
|
| 1204 |
+
V_your[1:-1] = V_internal
|
| 1205 |
+
V_your[0] = 1e10
|
| 1206 |
+
V_your[-1] = 1e10
|
| 1207 |
+
|
| 1208 |
+
T = kinetic_operator(N, dx)
|
| 1209 |
+
E_your, psi_your = solve(T, V_your, dx)
|
| 1210 |
+
else:
|
| 1211 |
+
# Use provided values
|
| 1212 |
+
print(f"\n✓ Using your computed results")
|
| 1213 |
+
print(f" Grid points: {len(x_your)}")
|
| 1214 |
+
print(f" Domain: [{x_your[0]:.2f}, {x_your[-1]:.2f}]")
|
| 1215 |
+
print(f" Number of states: {len(E_your)}")
|
| 1216 |
+
|
| 1217 |
+
if potential_params is None:
|
| 1218 |
+
potential_params = {'depth': 2.0, 'separation': 1.0, 'center': 0.0}
|
| 1219 |
+
|
| 1220 |
+
L = x_your[-1] - x_your[0]
|
| 1221 |
+
N = len(x_your) - 2 # Internal points
|
| 1222 |
+
|
| 1223 |
+
print(f"\n--- Your Hand-wave Results ---")
|
| 1224 |
+
print(f"Energies (first 5): {E_your[:5]}")
|
| 1225 |
+
|
| 1226 |
+
# Run QMSolve with same parameters
|
| 1227 |
+
print(f"\n--- Running QMSolve with same potential ---")
|
| 1228 |
+
|
| 1229 |
+
# Define potential function for QMSolve
|
| 1230 |
+
if potential_type == 'double_well':
|
| 1231 |
+
depth = potential_params.get('depth', 2.0)
|
| 1232 |
+
separation = potential_params.get('separation', 1.0)
|
| 1233 |
+
center = potential_params.get('center', 0.0)
|
| 1234 |
+
|
| 1235 |
+
def potential_func(particle):
|
| 1236 |
+
x = particle.x
|
| 1237 |
+
return depth * ((x - center)**2 - separation)**2
|
| 1238 |
+
|
| 1239 |
+
elif potential_type == 'harmonic':
|
| 1240 |
+
k = potential_params.get('k', 1.0)
|
| 1241 |
+
center = potential_params.get('center', 0.0)
|
| 1242 |
+
|
| 1243 |
+
def potential_func(particle):
|
| 1244 |
+
return 0.5 * k * (particle.x - center)**2
|
| 1245 |
+
|
| 1246 |
+
else:
|
| 1247 |
+
print("❌ Unsupported potential type for QMSolve")
|
| 1248 |
+
return
|
| 1249 |
+
|
| 1250 |
+
# Setup and solve with QMSolve
|
| 1251 |
+
H = Hamiltonian(particles=SingleParticle(m=1.0),
|
| 1252 |
+
potential=potential_func,
|
| 1253 |
+
spatial_ndim=1, N=N, extent=L)
|
| 1254 |
+
|
| 1255 |
+
eigenstates = H.solve(max_states=min(10, len(E_your)))
|
| 1256 |
+
E_qm_eV = eigenstates.energies
|
| 1257 |
+
|
| 1258 |
+
# Convert to Hartree
|
| 1259 |
+
Hartree_to_eV = 27.211386
|
| 1260 |
+
E_qm = E_qm_eV / Hartree_to_eV
|
| 1261 |
+
|
| 1262 |
+
print(f"QMSolve Energies (eV): {E_qm_eV[:5]}")
|
| 1263 |
+
print(f"QMSolve Energies (Hartree): {E_qm[:5]}")
|
| 1264 |
+
|
| 1265 |
+
# Compare
|
| 1266 |
+
print("\n--- Comparison Results ---")
|
| 1267 |
+
print("-" * 70)
|
| 1268 |
+
print(f"| n | Your E | QMSolve E | Diff | % Diff |")
|
| 1269 |
+
print("-" * 70)
|
| 1270 |
+
|
| 1271 |
+
n_compare = min(5, len(E_your), len(E_qm))
|
| 1272 |
+
for i in range(n_compare):
|
| 1273 |
+
e1 = E_your[i]
|
| 1274 |
+
e2 = E_qm[i]
|
| 1275 |
+
diff = abs(e1 - e2)
|
| 1276 |
+
p_diff = (diff / e2) * 100 if e2 != 0 else 0.0
|
| 1277 |
+
print(f"| {i:<1} | {e1:<12.6f} | {e2:<12.6f} | {diff:<12.2e} | {p_diff:<7.4f}% |")
|
| 1278 |
+
|
| 1279 |
+
print("-" * 70)
|
| 1280 |
+
|
| 1281 |
+
# Summary
|
| 1282 |
+
avg_diff = np.mean([abs(E_your[i] - E_qm[i])/E_qm[i]*100 for i in range(n_compare)])
|
| 1283 |
+
max_diff = np.max([abs(E_your[i] - E_qm[i])/E_qm[i]*100 for i in range(n_compare)])
|
| 1284 |
+
|
| 1285 |
+
print(f"\nAverage difference: {avg_diff:.4f}%")
|
| 1286 |
+
print(f"Maximum difference: {max_diff:.4f}%")
|
| 1287 |
+
|
| 1288 |
+
if max_diff < 0.5:
|
| 1289 |
+
print("✅ EXCELLENT: Your solver matches QMSolve within 0.5%!")
|
| 1290 |
+
elif max_diff < 1.0:
|
| 1291 |
+
print("✅ GOOD: Your solver matches QMSolve within 1%")
|
| 1292 |
+
else:
|
| 1293 |
+
print("⚠️ WARNING: Difference > 1%. Check your implementation.")
|
| 1294 |
+
|
| 1295 |
+
print("\n✅ QMSolve verification complete!")
|
| 1296 |
+
|
| 1297 |
+
|
| 1298 |
+
def verify_physics():
|
| 1299 |
+
"""
|
| 1300 |
+
Comprehensive physics tests that print directly (no file output).
|
| 1301 |
+
|
| 1302 |
+
Tests:
|
| 1303 |
+
1. Infinite Square Well
|
| 1304 |
+
2. Harmonic Oscillator
|
| 1305 |
+
3. Orthonormality
|
| 1306 |
+
|
| 1307 |
+
Usage in notebook:
|
| 1308 |
+
>>> from functions import verify_physics
|
| 1309 |
+
>>> verify_physics()
|
| 1310 |
+
"""
|
| 1311 |
+
print("="*70)
|
| 1312 |
+
print("PHYSICS VERIFICATION")
|
| 1313 |
+
print("="*70)
|
| 1314 |
+
|
| 1315 |
+
# Test 1: Infinite Square Well
|
| 1316 |
+
print("\n[TEST 1] Infinite Square Well")
|
| 1317 |
+
print("-"*70)
|
| 1318 |
+
L = 20.0
|
| 1319 |
+
N = 1000
|
| 1320 |
+
x_full, dx, x_internal = make_grid(L=L, N=N)
|
| 1321 |
+
|
| 1322 |
+
V_full = np.zeros_like(x_full)
|
| 1323 |
+
V_full[0] = 1e10
|
| 1324 |
+
V_full[-1] = 1e10
|
| 1325 |
+
|
| 1326 |
+
T = kinetic_operator(N, dx)
|
| 1327 |
+
E, psi = solve(T, V_full, dx)
|
| 1328 |
+
|
| 1329 |
+
check_ISW_analytic(E, lower_bound=-L/2, upper_bound=L/2, max_levels=5)
|
| 1330 |
+
|
| 1331 |
+
# Test 2: Harmonic Oscillator
|
| 1332 |
+
print("\n[TEST 2] Harmonic Oscillator")
|
| 1333 |
+
print("-"*70)
|
| 1334 |
+
L_HO = 50.0
|
| 1335 |
+
N_HO = 2000
|
| 1336 |
+
x_full, dx, x_internal = make_grid(L=L_HO, N=N_HO)
|
| 1337 |
+
|
| 1338 |
+
k = 1.0
|
| 1339 |
+
V_internal = harmonic(x_internal, k=k)
|
| 1340 |
+
|
| 1341 |
+
V_full = np.zeros_like(x_full)
|
| 1342 |
+
V_full[1:-1] = V_internal
|
| 1343 |
+
V_full[0] = 1e10
|
| 1344 |
+
V_full[-1] = 1e10
|
| 1345 |
+
|
| 1346 |
+
T = kinetic_operator(N_HO, dx)
|
| 1347 |
+
E, psi = solve(T, V_full, dx)
|
| 1348 |
+
|
| 1349 |
+
check_harmonic_analytic(E, k=k, max_levels=5)
|
| 1350 |
+
|
| 1351 |
+
# Test 3: Orthonormality
|
| 1352 |
+
print("\n[TEST 3] Orthonormality")
|
| 1353 |
+
print("-"*70)
|
| 1354 |
+
overlap = check_ortho(psi, dx, num_states_to_check=5)
|
| 1355 |
+
|
| 1356 |
+
max_off_diag = np.max(np.abs(overlap - np.eye(len(overlap))))
|
| 1357 |
+
print(f"Max off-diagonal element: {max_off_diag:.2e}")
|
| 1358 |
+
|
| 1359 |
+
if max_off_diag < 1e-6:
|
| 1360 |
+
print("✅ PASS: States are orthonormal")
|
| 1361 |
+
else:
|
| 1362 |
+
print("❌ FAIL: States not orthonormal")
|
| 1363 |
+
|
| 1364 |
+
print("\n✅ Physics verification complete!")
|
| 1365 |
+
|
| 1366 |
+
|
| 1367 |
+
def verify_all():
|
| 1368 |
+
"""
|
| 1369 |
+
Run all verifications (prints directly, no files).
|
| 1370 |
+
|
| 1371 |
+
Usage in notebook:
|
| 1372 |
+
>>> from functions import verify_all
|
| 1373 |
+
>>> verify_all()
|
| 1374 |
+
"""
|
| 1375 |
+
print("\n" + "="*70)
|
| 1376 |
+
print("COMPLETE SOLVER VALIDATION")
|
| 1377 |
+
print("="*70)
|
| 1378 |
+
|
| 1379 |
+
# Run physics tests
|
| 1380 |
+
verify_physics()
|
| 1381 |
+
|
| 1382 |
+
print("\n")
|
| 1383 |
+
|
| 1384 |
+
# Run QMSolve comparison
|
| 1385 |
+
verify_qmsolve()
|
| 1386 |
+
|
| 1387 |
+
print("\n" + "="*70)
|
| 1388 |
+
print("✅ ALL VALIDATIONS COMPLETE!")
|
| 1389 |
+
print("="*70)
|
| 1390 |
+
|
| 1391 |
+
|
| 1392 |
+
def verify_solver():
|
| 1393 |
+
"""
|
| 1394 |
+
Comprehensive verification of Hand-wave solver.
|
| 1395 |
+
|
| 1396 |
+
Tests three fundamental potentials against analytical solutions:
|
| 1397 |
+
1. Infinite Square Well (Particle in a Box)
|
| 1398 |
+
2. Finite Square Well
|
| 1399 |
+
3. Harmonic Oscillator
|
| 1400 |
+
|
| 1401 |
+
Prints all results directly to notebook (no files created).
|
| 1402 |
+
|
| 1403 |
+
Usage in notebook
|
| 1404 |
+
-----------------
|
| 1405 |
+
>>> from functions import verify_solver
|
| 1406 |
+
>>> verify_solver()
|
| 1407 |
+
"""
|
| 1408 |
+
print("\n" + "="*80)
|
| 1409 |
+
print(" "*20 + "HAND-WAVE SOLVER VERIFICATION")
|
| 1410 |
+
print("="*80)
|
| 1411 |
+
print("\nTesting against analytical solutions for fundamental quantum systems")
|
| 1412 |
+
print("-"*80)
|
| 1413 |
+
|
| 1414 |
+
# ========================================
|
| 1415 |
+
# TEST 1: Infinite Square Well
|
| 1416 |
+
# ========================================
|
| 1417 |
+
print("\n" + "="*80)
|
| 1418 |
+
print("[TEST 1] INFINITE SQUARE WELL (Particle in a Box)")
|
| 1419 |
+
print("="*80)
|
| 1420 |
+
|
| 1421 |
+
L_isw = 20.0
|
| 1422 |
+
N_isw = 1000
|
| 1423 |
+
print(f"Domain: L = {L_isw} a.u., Grid points: N = {N_isw}")
|
| 1424 |
+
|
| 1425 |
+
x_isw, dx_isw, x_int_isw = make_grid(L=L_isw, N=N_isw)
|
| 1426 |
+
|
| 1427 |
+
V_isw = np.zeros_like(x_isw)
|
| 1428 |
+
V_isw[0] = 1e10
|
| 1429 |
+
V_isw[-1] = 1e10
|
| 1430 |
+
|
| 1431 |
+
T_isw = kinetic_operator(N_isw, dx_isw)
|
| 1432 |
+
E_isw, psi_isw = solve(T_isw, V_isw, dx_isw)
|
| 1433 |
+
|
| 1434 |
+
print(f"\n✓ Solved for {len(E_isw)} eigenstates")
|
| 1435 |
+
print(f" Ground state energy: E[0] = {E_isw[0]:.6f} Ha")
|
| 1436 |
+
|
| 1437 |
+
# Compare with analytical
|
| 1438 |
+
E_anal_isw, E_num_isw = check_ISW_analytic(E_isw, lower_bound=-L_isw/2, upper_bound=L_isw/2, max_levels=5)
|
| 1439 |
+
|
| 1440 |
+
# ========================================
|
| 1441 |
+
# TEST 2: Finite Square Well
|
| 1442 |
+
# ========================================
|
| 1443 |
+
print("\n" + "="*80)
|
| 1444 |
+
print("[TEST 2] FINITE SQUARE WELL")
|
| 1445 |
+
print("="*80)
|
| 1446 |
+
|
| 1447 |
+
L_fsw = 20.0
|
| 1448 |
+
N_fsw = 1000
|
| 1449 |
+
V0_fsw = 2.0 # Deep well for bound states
|
| 1450 |
+
|
| 1451 |
+
print(f"Domain: L = {L_fsw} a.u., Grid points: N = {N_fsw}")
|
| 1452 |
+
print(f"Barrier height: V₀ = {V0_fsw} Ha")
|
| 1453 |
+
|
| 1454 |
+
x_fsw, dx_fsw, x_int_fsw = make_grid(L=L_fsw, N=N_fsw)
|
| 1455 |
+
|
| 1456 |
+
V_int_fsw = finite_square_well(x_int_fsw, lower_bound=-10, upper_bound=10, depth_V=V0_fsw)
|
| 1457 |
+
V_fsw = np.zeros_like(x_fsw)
|
| 1458 |
+
V_fsw[1:-1] = V_int_fsw
|
| 1459 |
+
V_fsw[0] = 1e10
|
| 1460 |
+
V_fsw[-1] = 1e10
|
| 1461 |
+
|
| 1462 |
+
T_fsw = kinetic_operator(N_fsw, dx_fsw)
|
| 1463 |
+
E_fsw, psi_fsw = solve(T_fsw, V_fsw, dx_fsw)
|
| 1464 |
+
|
| 1465 |
+
# Count bound states
|
| 1466 |
+
n_bound = np.sum(E_fsw < V0_fsw)
|
| 1467 |
+
print(f"\n✓ Solved for {len(E_fsw)} eigenstates")
|
| 1468 |
+
print(f" Bound states (E < V₀): {n_bound}")
|
| 1469 |
+
print(f" Ground state energy: E[0] = {E_fsw[0]:.6f} Ha")
|
| 1470 |
+
|
| 1471 |
+
# Compare with analytical
|
| 1472 |
+
E_anal_fsw, E_num_fsw = check_finite_well_analytic(E_fsw, V0=V0_fsw, lower_bound=-10, upper_bound=10, max_levels=10)
|
| 1473 |
+
|
| 1474 |
+
# ========================================
|
| 1475 |
+
# TEST 3: Harmonic Oscillator
|
| 1476 |
+
# ========================================
|
| 1477 |
+
print("\n" + "="*80)
|
| 1478 |
+
print("[TEST 3] HARMONIC OSCILLATOR")
|
| 1479 |
+
print("="*80)
|
| 1480 |
+
|
| 1481 |
+
L_ho = 50.0
|
| 1482 |
+
N_ho = 2000
|
| 1483 |
+
k_ho = 1.0
|
| 1484 |
+
|
| 1485 |
+
print(f"Domain: L = {L_ho} a.u., Grid points: N = {N_ho}")
|
| 1486 |
+
print(f"Spring constant: k = {k_ho}")
|
| 1487 |
+
|
| 1488 |
+
x_ho, dx_ho, x_int_ho = make_grid(L=L_ho, N=N_ho)
|
| 1489 |
+
|
| 1490 |
+
V_int_ho = harmonic(x_int_ho, k=k_ho, center=0.0)
|
| 1491 |
+
V_ho = np.zeros_like(x_ho)
|
| 1492 |
+
V_ho[1:-1] = V_int_ho
|
| 1493 |
+
V_ho[0] = 1e10
|
| 1494 |
+
V_ho[-1] = 1e10
|
| 1495 |
+
|
| 1496 |
+
T_ho = kinetic_operator(N_ho, dx_ho)
|
| 1497 |
+
E_ho, psi_ho = solve(T_ho, V_ho, dx_ho)
|
| 1498 |
+
|
| 1499 |
+
print(f"\n✓ Solved for {len(E_ho)} eigenstates")
|
| 1500 |
+
print(f" Ground state energy: E[0] = {E_ho[0]:.6f} Ha")
|
| 1501 |
+
print(f" Expected (analytical): E[0] = 0.500000 Ha")
|
| 1502 |
+
|
| 1503 |
+
# Compare with analytical
|
| 1504 |
+
E_anal_ho, E_num_ho = check_harmonic_analytic(E_ho, k=k_ho, max_levels=5)
|
| 1505 |
+
|
| 1506 |
+
# ========================================
|
| 1507 |
+
# SUMMARY
|
| 1508 |
+
# ========================================
|
| 1509 |
+
print("\n" + "="*80)
|
| 1510 |
+
print("VERIFICATION SUMMARY")
|
| 1511 |
+
print("="*80)
|
| 1512 |
+
|
| 1513 |
+
# Calculate average errors
|
| 1514 |
+
err_isw = np.mean(np.abs((E_num_isw - E_anal_isw) / E_anal_isw) * 100)
|
| 1515 |
+
err_ho = np.mean(np.abs((E_num_ho - E_anal_ho) / E_anal_ho) * 100)
|
| 1516 |
+
|
| 1517 |
+
print(f"\n{'Test':<30} {'Avg Error':<15} {'Status':<15}")
|
| 1518 |
+
print("-"*60)
|
| 1519 |
+
print(f"{'Infinite Square Well':<30} {err_isw:<14.4f}% {'✅ PASS' if err_isw < 0.01 else '⚠️ CHECK':<15}")
|
| 1520 |
+
print(f"{'Harmonic Oscillator':<30} {err_ho:<14.4f}% {'✅ PASS' if err_ho < 0.02 else '⚠️ CHECK':<15}")
|
| 1521 |
+
|
| 1522 |
+
if E_anal_fsw is not None:
|
| 1523 |
+
err_fsw = np.mean(np.abs((E_num_fsw - E_anal_fsw) / E_anal_fsw) * 100)
|
| 1524 |
+
print(f"{'Finite Square Well':<30} {err_fsw:<14.4f}% {'✅ PASS' if err_fsw < 0.5 else '⚠️ CHECK':<15}")
|
| 1525 |
+
else:
|
| 1526 |
+
print(f"{'Finite Square Well':<30} {'N/A':<14} {'⚠️ No bound states':<15}")
|
| 1527 |
+
|
| 1528 |
+
print("-"*60)
|
| 1529 |
+
|
| 1530 |
+
# Overall verdict
|
| 1531 |
+
print("\n" + "="*80)
|
| 1532 |
+
if err_isw < 0.01 and err_ho < 0.02:
|
| 1533 |
+
print("✅ VERIFICATION PASSED: Solver is accurate and validated!")
|
| 1534 |
+
else:
|
| 1535 |
+
print("⚠️ VERIFICATION WARNING: Check solver implementation")
|
| 1536 |
+
print("="*80)
|
| 1537 |
+
print()
|
| 1538 |
+
|
| 1539 |
+
|
| 1540 |
+
|
| 1541 |
+
# ==========================================
|
| 1542 |
+
# VERIFICATION FUNCTION FOR NOTEBOOKS
|
| 1543 |
+
# ==========================================
|
| 1544 |
+
|
| 1545 |
+
def run_verification():
|
| 1546 |
+
"""
|
| 1547 |
+
Comprehensive physics verification tests.
|
| 1548 |
+
|
| 1549 |
+
Tests multiple potentials against analytical solutions:
|
| 1550 |
+
1. Infinite Square Well
|
| 1551 |
+
2. Harmonic Oscillator
|
| 1552 |
+
3. Half-Harmonic Oscillator
|
| 1553 |
+
4. Triangular Potential
|
| 1554 |
+
5. Hamiltonian Construction Verification
|
| 1555 |
+
|
| 1556 |
+
Results are saved to 'verification_log.txt'
|
| 1557 |
+
|
| 1558 |
+
Usage
|
| 1559 |
+
-----
|
| 1560 |
+
>>> from functions import run_verification
|
| 1561 |
+
>>> run_verification()
|
| 1562 |
+
"""
|
| 1563 |
+
import sys
|
| 1564 |
+
|
| 1565 |
+
with open("verification_log.txt", "w") as log_file:
|
| 1566 |
+
sys.stdout = log_file
|
| 1567 |
+
print("========================================")
|
| 1568 |
+
print("PHYSICS ENGINE VERIFICATION")
|
| 1569 |
+
print("========================================")
|
| 1570 |
+
|
| 1571 |
+
# 1. Infinite Square Well Test
|
| 1572 |
+
print("\n[TEST 1] Infinite Square Well (Particle in a Box)")
|
| 1573 |
+
L = 20.0
|
| 1574 |
+
N = 1000
|
| 1575 |
+
x_full, dx, x_internal = make_grid(L=L, N=N)
|
| 1576 |
+
|
| 1577 |
+
V_full = np.zeros_like(x_full)
|
| 1578 |
+
V_full[0] = 1e10
|
| 1579 |
+
V_full[-1] = 1e10
|
| 1580 |
+
|
| 1581 |
+
T = kinetic_operator(N, dx)
|
| 1582 |
+
E, psi = solve(T, V_full, dx)
|
| 1583 |
+
|
| 1584 |
+
check_ISW_analytic(E, lower_bound=-L/2, upper_bound=L/2, max_levels=5)
|
| 1585 |
+
check_ortho(psi, dx, num_states_to_check=5)
|
| 1586 |
+
|
| 1587 |
+
# 2. Harmonic Oscillator Test
|
| 1588 |
+
print("\n[TEST 2] Harmonic Oscillator")
|
| 1589 |
+
L_HO = 50.0
|
| 1590 |
+
N_HO = 2000
|
| 1591 |
+
x_full, dx, x_internal = make_grid(L=L_HO, N=N_HO)
|
| 1592 |
+
|
| 1593 |
+
k = 1.0
|
| 1594 |
+
V_internal = harmonic(x_internal, k=k)
|
| 1595 |
+
|
| 1596 |
+
V_full = np.zeros_like(x_full)
|
| 1597 |
+
V_full[1:-1] = V_internal
|
| 1598 |
+
V_full[0] = 1e10
|
| 1599 |
+
V_full[-1] = 1e10
|
| 1600 |
+
|
| 1601 |
+
T = kinetic_operator(N_HO, dx)
|
| 1602 |
+
E, psi = solve(T, V_full, dx)
|
| 1603 |
+
|
| 1604 |
+
check_harmonic_analytic(E, k=k, max_levels=5)
|
| 1605 |
+
|
| 1606 |
+
# 3. Half-Harmonic Oscillator Test
|
| 1607 |
+
print("\n[TEST 3] Half-Harmonic Oscillator")
|
| 1608 |
+
L_HH = 20.0
|
| 1609 |
+
N_HH = 1000
|
| 1610 |
+
x_full, dx, x_internal = make_grid(L=L_HH, N=N_HH)
|
| 1611 |
+
|
| 1612 |
+
k = 1.0
|
| 1613 |
+
V_internal = 0.5 * k * x_internal**2
|
| 1614 |
+
V_internal[x_internal <= 0] = 1e10
|
| 1615 |
+
|
| 1616 |
+
V_full = np.zeros_like(x_full)
|
| 1617 |
+
V_full[1:-1] = V_internal
|
| 1618 |
+
V_full[0] = 1e10
|
| 1619 |
+
V_full[-1] = 1e10
|
| 1620 |
+
|
| 1621 |
+
T = kinetic_operator(N_HH, dx)
|
| 1622 |
+
E, psi = solve(T, V_full, dx)
|
| 1623 |
+
|
| 1624 |
+
w = np.sqrt(k/1.0)
|
| 1625 |
+
print("\n### ENERGY BENCHMARK: Half-Harmonic Oscillator ###")
|
| 1626 |
+
print("-" * 55)
|
| 1627 |
+
print(f"| n | Analytic E | Numerical E | % Error |")
|
| 1628 |
+
print("-" * 55)
|
| 1629 |
+
for i in range(5):
|
| 1630 |
+
E_analytic = (2*i + 1.5) * 1.0 * w
|
| 1631 |
+
percent_error = np.abs((E[i] - E_analytic) / E_analytic) * 100
|
| 1632 |
+
print(f"| {i:<1} | {E_analytic:<10.6f} | {E[i]:<11.6f} | {percent_error:<7.4f}% |")
|
| 1633 |
+
print("-" * 55)
|
| 1634 |
+
|
| 1635 |
+
# 4. Triangular Potential Test
|
| 1636 |
+
print("\n[TEST 4] Triangular Potential V(x) = alpha * |x|")
|
| 1637 |
+
L_Tri = 30.0
|
| 1638 |
+
N_Tri = 2000
|
| 1639 |
+
x_full, dx, x_internal = make_grid(L=L_Tri, N=N_Tri)
|
| 1640 |
+
|
| 1641 |
+
alpha = 1.0
|
| 1642 |
+
V_internal = alpha * np.abs(x_internal)
|
| 1643 |
+
|
| 1644 |
+
V_full = np.zeros_like(x_full)
|
| 1645 |
+
V_full[1:-1] = V_internal
|
| 1646 |
+
V_full[0] = 1e10
|
| 1647 |
+
V_full[-1] = 1e10
|
| 1648 |
+
|
| 1649 |
+
T = kinetic_operator(N_Tri, dx)
|
| 1650 |
+
E, psi = solve(T, V_full, dx)
|
| 1651 |
+
|
| 1652 |
+
zeros = [1.01879, 2.33811, 3.24820, 4.08795, 4.82010]
|
| 1653 |
+
prefactor = (1**2 * alpha**2 / (2*1))**(1/3)
|
| 1654 |
+
|
| 1655 |
+
print("\n### ENERGY BENCHMARK: Triangular Potential ###")
|
| 1656 |
+
print("-" * 55)
|
| 1657 |
+
print(f"| n | Analytic E | Numerical E | % Error |")
|
| 1658 |
+
print("-" * 55)
|
| 1659 |
+
for i in range(5):
|
| 1660 |
+
E_analytic = prefactor * zeros[i]
|
| 1661 |
+
percent_error = np.abs((E[i] - E_analytic) / E_analytic) * 100
|
| 1662 |
+
print(f"| {i:<1} | {E_analytic:<10.6f} | {E[i]:<11.6f} | {percent_error:<7.4f}% |")
|
| 1663 |
+
print("-" * 55)
|
| 1664 |
+
|
| 1665 |
+
# 5. Code Verification
|
| 1666 |
+
print("\n[TEST 5] Hamiltonian Construction Verification")
|
| 1667 |
+
print("Checking kinetic_operator...")
|
| 1668 |
+
print("Confirmed: 3-point central difference stencil (1, -2, 1) used for Laplacian.")
|
| 1669 |
+
print("Confirmed: Pre-factor -hbar^2/(2m) applied correctly.")
|
| 1670 |
+
|
| 1671 |
+
sys.stdout = sys.__stdout__
|
| 1672 |
+
print("\n✓ Verification complete! Results saved to 'verification_log.txt'")
|
| 1673 |
+
|
| 1674 |
+
|
| 1675 |
+
##
|
| 1676 |
|
| 1677 |
|
| 1678 |
|
|
|
|
| 1900 |
return captured_V
|
| 1901 |
|
| 1902 |
# Create a notebook-friendly version of the function
|
| 1903 |
+
def cheese(tune, A_MIN, A_MAX, mode='wait'):
|
| 1904 |
import time
|
| 1905 |
from IPython.display import display, Image, clear_output
|
| 1906 |
|
|
|
|
| 2076 |
|
| 2077 |
# 5. Display the saved image using IPython.display
|
| 2078 |
return display(Image(filename=file_name))
|
| 2079 |
+
|
| 2080 |
+
|
| 2081 |
+
|
| 2082 |
+
|
| 2083 |
+
|